First principles calculation of Manganese based half Heusler compounds

Keywords: Half-heusler, Spin polarisation, Optimization, Half- metallic


The Half-Heusler compounds exhibit a diverse range of tuneable properties including half-metallic ferromagnetism topological insulator, solar cells and thermoelectric converters. We have studied four half-Heusler compounds MnFeIn, MnFeGa, MnNiAs and MnNiSb. The nature and properties of half-heusler compounds can be studied on the bases of their valance electron count. In this paper, Fe based compounds have 18 valence electrons; whereas 22 valence electrons in Ni based. The Density Functional Theory (DFT) has been performed with WIEN2k code. Ni based compounds with Mn located at octahedral sites are half-metals as revealed from the Density of States (DoS) and band structure calculations. In all of them, spin-up channels are conducting; whereas in MnNiAs and MnNiSb spin-down channels have the small band gaps. MnNiAs and MnNiSb exhibit half-metallic property with integer magnetic moments of 4 μB per formula unit and half-metallic gaps of 0.15 and 0.17 eV at their equilibrium volume respectively.


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K. Yang, W. Setyawan, S. Wang, M.B. Nardelli and S. Curtarolo, Nature Mater. 11, 614–619 (2012),

S. Wang, Z. Wang, W. Setyawan, N. Mingo and S. Curtarolo, Phys. Rev. X, 1, 021012 (2011),

T. Gruhn, Phys. Rev. B, 82, 125210 (2010),

A. Roy, J.M. Bennett, K.M. Rabe, and D. Vanderbilt, Phys. Rev. Lett. 109 037602 (2012),

Jiong Yang, Huanming Li, Ting Wu, Wenqing Zhang, Lidong Chen, and Jihui Yang, Adv. Funct. Mater. 18, 2880–2888 (2008),

B.R.K. Nanda, and I. Dasgupta, J. Physics: Condensed Matter, 15, 7307 (2003),

H.C. Kandpal, C. Felser, and R. Seshadri, J. Phys. D: Appl. Phys. 39(5), 776 (2006),

R. Allmann, and R. Hinek, Acta Cryst. A, 63, 412-417 (2007),

P. Villars, and L.D. Calvert. Pearson's handbook of crystallographic data for intermetallic phases. (American Society for Metals, 1986).

Zhang Xiuwen, Chinese Physics B, 27(12), 127101 (2018),

Feng Yan, Xiuwen Zhang, Yonggang G. Yu, Liping Yu, Arpun Nagaraja, Thomas O. Mason, and Alex Zunger, Nat. Commun. 6, 7308 (2015),

J. Tobola, and J. Pierre, J. All. Comp. 296, 243-252 (2000),

T. Graf, C. Felser, and S.S.P. Parkin, Progress in Solid State Chemistry. 39(1), 1-50 (2011),

L. Zhang, X. Wang, and Z. Cheng, J. Alloys and Compounds, 7, 16183 (2017),

K. Gofryk, D. Kaczorowski, T. Plackowski, A. Leithe-Jasper, and Yu. Grin, Phys. Rev. B, 84, 035208 (2011),

P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran, and L.D. Marks, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, edited by K. Schwarz (Technical Universitatwien, Austria, 2001),

J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996),

S. Ouardi, G.H. Fecher, B. Balke, X. Kozina, G. Stryganyuk, C. Felser, S. Lowitzer, D. Ködderitzsch, H. Ebert, and E. Ikenaga, Phys. Rev. B, 82, 085108 (2010),

I. Galanakis, P.H. Dederichs, and N. Papanikolaou, Phys. Rev. B, 66, 134428 (2002),

I. Galankis, and P.H. Dederiches, Half-metallic Alloys: Fundamentals and Applications, (Springer, Berlin, 2005), ISBN 10-3540277196.

I. Galanakis, P.H. Dederichs, and N. Papanikolaou, Phys. Rev. B, 66, 174429 (2002),

I. Galanakis, P. Mavropoulos, and P.H. Dederichs, J. Physics D: Applied Physics, 39, 765 (2006),

C. Felser, G.H. Fecher, and B. Balke, Angewandte Chemie International Edition, 46, 668 (2007),

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Mohan, L., Sukhender, S., Kumar, S., Sharma, D., & Verma, A. (2020). First principles calculation of Manganese based half Heusler compounds. East European Journal of Physics, (3), 122-128.